N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide

C23H27N11 — CID 143973978

IUPACN-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N(/C=N/[H])c1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)ccc1N1CCC(N)CC1
InChIInChI=1S/C23H27N11/c24-11-18-12-28-23-19(29-16-1-2-16)10-22(31-34(18)23)30-17-3-4-20(21(9-17)33(13-25)14-26)32-7-5-15(27)6-8-32/h3-4,9-10,12-16,25-26,29H,1-2,5-8,27H2,(H,30,31)/b25-13+,26-14+
InChIKeyAOHGWRISVRINAC-BKHCZYBLSA-N
MW457.55 g/mol
LogP2.87
Rot. Bonds8

About N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide

N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide (PubChem CID 143973978) has the molecular formula C23H27N11 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide.

Molecular Properties

Compound NameN-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide
PubChem CID143973978
Molecular FormulaC23H27N11
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC NameN-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N(/C=N/[H])c1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)ccc1N1CCC(N)CC1
InChIInChI=1S/C23H27N11/c24-11-18-12-28-23-19(29-16-1-2-16)10-22(31-34(18)23)30-17-3-4-20(21(9-17)33(13-25)14-26)32-7-5-15(27)6-8-32/h3-4,9-10,12-16,25-26,29H,1-2,5-8,27H2,(H,30,31)/b25-13+,26-14+
InChIKeyAOHGWRISVRINAC-BKHCZYBLSA-N
XLogP2.87
TPSA158.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide
CID 143973927
8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313716
6-(3-amino-5-cyanoanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 45378019
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313968
N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
3-cyano-8-(cyclopropylamino)-6-[3-(sulfinoamino)anilino]imidazo[1,2-b]pyridazine
CID 67358031
N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]methanesulfinamide
CID 143973962
2-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-1,3-thiazole-5-carbonitrile
CID 59314051
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
CID 59314034
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
CID 59313846
6-(5-cyano-2-methylanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313875
8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313981

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide?
The IUPAC name of N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide (CID 143973978) is N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide.
What is the SMILES notation for N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide?
The canonical SMILES for N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide is [H]/N=C/N(/C=N/[H])c1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)ccc1N1CCC(N)CC1.
What is the InChIKey of N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide?
The InChIKey is AOHGWRISVRINAC-BKHCZYBLSA-N. The full InChI is InChI=1S/C23H27N11/c24-11-18-12-28-23-19(29-16-1-2-16)10-22(31-34(18)23)30-17-3-4-20(21(9-17)33(13-25)14-26)32-7-5-15(27)6-8-32/h3-4,9-10,12-16,25-26,29H,1-2,5-8,27H2,(H,30,31)/b25-13+,26-14+.
What are the key properties of N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide?
N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide has a molecular weight of 457.55 g/mol, XLogP of 2.87, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide is sourced from PubChem (CID 143973978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).